methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate

C15H18O7 — CID 70301463

IUPACmethyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC1C(OC(C)=O)=CC(C(=O)OC)=CC1OC(C)=O
InChIInChI=1S/C15H18O7/c1-5-6-20-14-12(21-9(2)16)7-11(15(18)19-4)8-13(14)22-10(3)17/h5,7-8,12,14H,1,6H2,2-4H3
InChIKeyMKXMXCXZTNPATK-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.05
Rot. Bonds6

About methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate

methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 70301463) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID70301463
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC1C(OC(C)=O)=CC(C(=O)OC)=CC1OC(C)=O
InChIInChI=1S/C15H18O7/c1-5-6-20-14-12(21-9(2)16)7-11(15(18)19-4)8-13(14)22-10(3)17/h5,7-8,12,14H,1,6H2,2-4H3
InChIKeyMKXMXCXZTNPATK-UHFFFAOYSA-N
XLogP1.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate (CID 70301463) is methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate is C=CCOC1C(OC(C)=O)=CC(C(=O)OC)=CC1OC(C)=O.
What is the InChIKey of methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MKXMXCXZTNPATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-5-6-20-14-12(21-9(2)16)7-11(15(18)19-4)8-13(14)22-10(3)17/h5,7-8,12,14H,1,6H2,2-4H3.
What are the key properties of methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate?
methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70301463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).